CAS 4087-80-3 4,5,6-trimethoxy-2-benzofuran-1(3H)-one (HCID 230869)

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Basic information

CAS: 4087-80-3
Standard SMILES: COc1cc2c(c(OC)c1OC)COC2=O
InChIKey: SRBRUXANGPVKMN-UHFFFAOYSA-N
Molecular formula: C11H12O5
Average molar mass: 224.21 g/mol
Monoisotopic mass: 224.06847348

Names & identifiers

Preferred name: 4,5,6-trimethoxy-2-benzofuran-1(3H)-one
IUPAC: 4,5,6-trimethoxy-3H-2-benzofuran-1-one
English name: AKOS 212-44
Molecular formula: C11H12O5
Molecular weight: 224.21

Names & synonyms

4087-80-34,5,6-Trimethoxyisobenzofuran-1(3H)-one4,5,6-trimethoxy-2-benzofuran-1(3H)-one4,5,6-trimethoxy-3H-2-benzofuran-1-one4,5,6-trimethoxy-1,3-dihydro-2-benzofuran-1-one4,5,6-TrimethoxyphthalideMFCD005259901(3H)-Isobenzofuranone, 4,5,6-trimethoxy-4,5,6-Trimethoxy-3H-isobenzofuran-1-one4,5,6-trimethoxy-3-hydroisobenzofuran-1-oneAKOS 212-44NSC26223

Show more names

AURORA 684TIMTEC-BB SBB0099844,5,6-trimethoxy-1(3H)-Isobenzofuranone

ChemDiv1_019998SCHEMBL8684158HMS643M22DTXSID00282506ALBB-023933NSC-26223SBB009984STL558242

Database identifiers

CAS: 4087-80-3
PubChem CID: 230869
DTXSID: DTXSID00282506

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 267

Physicochemical properties

Melting point: 134.7 · 134.7-135.7 °C
Boiling point: 287 · 287.0±7.0 °C(Predicted)
Density: 1.259 · 1.259±0.06 g/cm3(Predicted)
form: solid
InChI: 1S/C11H12O5/c1-13-8-4-6-7(5-16-11(6)12)9(14-2)10(8)15-3/h4H,5H2,1-3H3
InChIKey: SRBRUXANGPVKMN-UHFFFAOYSA-N
SMILES: O=C1C2=CC(OC)=C(OC)C(OC)=C2CO1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H311-H314-H331
Precautionary statements: 260 · P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P403+P233-P405-P501
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
Signal word: Danger
Symbol(GHS): GHS05,GHS06
Storage Class: 11 - Combustible Solids
Hazard statements: H301-H311-H314-H331
Precautionary statements: P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P403+P233-P405-P501